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Fundamental peak disappears upon binding of a noble gas : a case of the vibrational spectrum of PtCO in an argon matrix

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タイトル: Fundamental peak disappears upon binding of a noble gas : a case of the vibrational spectrum of PtCO in an argon matrix
著者: Ono, Yuriko 著作を一覧する
Yagi, Kiyoshi 著作を一覧する
Takayanagi, Toshiyuki 著作を一覧する
Taketsugu, Tetsuya 著作を一覧する
発行日: 2018年 2月 7日
出版者: Royal Society of Chemistry
誌名: Physical chemistry chemical physics
巻: 20
号: 5
開始ページ: 3296
終了ページ: 3302
出版社 DOI: 10.1039/c7cp06713e
PMID: 29164202
抄録: Anharmonic vibrational state calculations were performed for PtCO and Ar-PtCO via the direct vibrational configuration interaction (VCI) method based on CCSD(T) energies and CCSD dipole moments at tens of thousands of grids, to get insights into the anomalous effect of a solid argon matrix on the vibrational spectra of PtCO. It was shown that, through the binding of Ar to PtCO via a strong van der Waals interaction, the Pt-C-O bending fundamental level drastically loses the infrared intensity although the corresponding overtone band shows a relatively large intensity. The origin of this phenomenon was analyzed based on the dipole moment surfaces and electron densities around the equilibrium structure. The present computations have solved the inconsistency between the gas-phase and the matrix-isolation experiments for PtCO.
資料タイプ: article (author version)
URI: http://hdl.handle.net/2115/72493
出現コレクション:雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

提供者: 武次 徹也

 

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